1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone

C28H20ClFN4O2 — CID 71274046

IUPAC1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone
SMILESCOc1cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)ccc1C(C)=O
InChIInChI=1S/C28H20ClFN4O2/c1-16(35)21-8-5-18(13-26(21)36-2)17-6-10-25-22(12-17)28(32-20-7-9-24(30)23(29)14-20)34-27(33-25)19-4-3-11-31-15-19/h3-15H,1-2H3,(H,32,33,34)
InChIKeyFHJKDHINGLYDNP-UHFFFAOYSA-N
MW498.95 g/mol
LogP7.11
Rot. Bonds6

About 1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone

1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone (PubChem CID 71274046) has the molecular formula C28H20ClFN4O2 and a molecular weight of 498.95 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone
PubChem CID71274046
Molecular FormulaC28H20ClFN4O2
Molecular Weight498.95 g/mol
Exact Mass498.13
IUPAC Name1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone
SMILESCOc1cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)ccc1C(C)=O
InChIInChI=1S/C28H20ClFN4O2/c1-16(35)21-8-5-18(13-26(21)36-2)17-6-10-25-22(12-17)28(32-20-7-9-24(30)23(29)14-20)34-27(33-25)19-4-3-11-31-15-19/h3-15H,1-2H3,(H,32,33,34)
InChIKeyFHJKDHINGLYDNP-UHFFFAOYSA-N
XLogP7.11
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.95
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone (CID 71274046) is 1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone is COc1cc(-c2ccc3nc(-c4cccnc4)nc(Nc4ccc(F)c(Cl)c4)c3c2)ccc1C(C)=O.
What is the InChIKey of 1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone?
The InChIKey is FHJKDHINGLYDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN4O2/c1-16(35)21-8-5-18(13-26(21)36-2)17-6-10-25-22(12-17)28(32-20-7-9-24(30)23(29)14-20)34-27(33-25)19-4-3-11-31-15-19/h3-15H,1-2H3,(H,32,33,34).
What are the key properties of 1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone?
1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone has a molecular weight of 498.95 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-2-methoxyphenyl]ethanone is sourced from PubChem (CID 71274046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).